Table 1

Two-state model parameters for the used molecules
Molecule (cation) 1Hab(eV) 2Hab(eV) l(nm) Ek(eV) |μ| 3Δζ(Å)
1,6-heptadiene 0.310 0.368 0.56 −0.7531 1.023 0.06969
1,8-nonadiene 0.14 0.12 0.83 −0.5081 2.117 0.07002
1,4-diallyl butane 0.00707 0.00693 0.7 −0.6025 43.04 0.00905

1Hab has been calculated based on the Koopmans' theorem and DFT/B3LYP method.

2Hab has been calculated based on the SA/CASSCF method.

3Calculations have been done based on CASSCF method.

Rahimi and Nejad

Rahimi and Nejad Nanoscale Research Letters 2012 7:274   doi:10.1186/1556-276X-7-274

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